/CRN_E c1972

Title:	/CRN_E c1972
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337020
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C2H4O3
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

9
/CRN_E c1972
O	0.999933	2.018910	-0.969420
O	-1.403871	-1.051507	0.860186
O	-0.020110	-1.034576	0.487517
C	0.632084	0.182650	0.442522
C	0.506516	0.921881	-0.724568
H	1.113347	0.447232	1.381776
H	0.041380	-1.589442	-0.322837
H	-1.761674	-0.292813	0.353648
H	-0.107606	0.397665	-1.508826

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C5	1.227553
O2	H8	0.979907
O2	O3	1.433165
O3	H7	0.984039
O3	C4	1.381673
C4	C5	1.387202
C4	H6	1.088033
C5	H9	1.125615

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-797248.4174293728	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-797248.41742937	Eh
Nuclear Repulsion	NaN

Report data

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